Name: Multiconfigurational Quantum Chemistry
ISBN: 9781119277880

At a Glance

Who It's For

Reading lane: Molecular Modeling and Physical & Theoretical Chemistry.Publisher: Wiley.

Book Details

Authors: Björn O. Roos, Roland Lindh, Per �ke Malmqvist
Publisher: Wiley
Published: August 3, 2016
Format: Ebook
Theme: Molecular Modeling · Physical & Theoretical Chemistry
Reading lane: Molecular Modeling

Affinity

Publisher Categories

Physical & Theoretical Chemistry

About This Book

The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and...

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The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.